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Showing metabocard for Selenate (HMDB0062761)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2017-03-23 06:09:54 UTC
Update Date2023-02-21 17:31:07 UTC
HMDB IDHMDB0062761
Secondary Accession Numbers
  • HMDB62761
Metabolite Identification
Common NameSelenate
DescriptionSelenate, also known as selenic acid, is a member of the class of compounds known as non-metal selanates. These are inorganic non-metallic compounds containing a selenate as its largest oxoanion. Selenate can be found in a number of foods such as chives, naranjillas, moth beans, other soy products, black crowberries, rapes, acorns, and Alaska blueberries. Selenates are analogous to sulfates and have similar chemistry (Wikipedia ). They are highly soluble in aqueous solutions at ambient temperatures (Wikipedia ). Selenate can be metabolized to methyl-2-acetamido-2-deoxy-1-seleno-β-D-galactopyranoside (SeSug1) and methyl-2-amino-2-deoxy-1-seleno-β-D-galactopyranoside (SeSug3) (PMID: 25270623 ). Selenate is metabolized only marginally and is excreted rapidly via urine generally (PMID: 25270623 ). Sodium selenate is effectively used for bio-fortification of crops hence fortifying food/feed to mitigate selenium deficiency in humans and livestock (Wikipedia ). The decahydrate is a common ingredient in multivitamins and livestock feed as a source of selenium (Wikipedia ).
Structure
Data?1677000667
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062761 (Selenate)


  Mrv1652305171806542D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Se  0  0  0  0  0  6  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
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3D MOL for HMDB0062761 (Selenate)

HMDB0062761
     RDKit          3D
Selenate
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.1277   -1.5297   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.5660    0.0019 Se  0  0  0  0  0  6  0  0  0  0  0  0
    0.3958   -1.4528    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    0.5711   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    0.3166    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.4438    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.2170   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
M  END
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3D SDF for HMDB0062761 (Selenate)


  Mrv1652305171806542D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Se  0  0  0  0  0  6  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062761

> <DATABASE_NAME>
hmdb

> <SMILES>
O[Se](O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)

> <INCHI_KEY>
QYHFIVBSNOWOCQ-UHFFFAOYSA-N

> <FORMULA>
H2O4Se

> <MOLECULAR_WEIGHT>
144.97

> <EXACT_MASS>
145.91183038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.64617830742462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
selenic acid

> <JCHEM_LOGP>
-1.6279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8010299956639813

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8010299956639804

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
21.1299

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
selenic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062761 (Selenate)

HMDB0062761
     RDKit          3D
Selenate
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.1277   -1.5297   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.5660    0.0019 Se  0  0  0  0  0  6  0  0  0  0  0  0
    0.3958   -1.4528    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    0.5711   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    0.3166    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.4438    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.2170   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
M  END
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PDB for HMDB0062761 (Selenate)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1 Se   UNK     0       1.540   0.000   0.000  0.00  0.00          Se+0
HETATM    2  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0062761 (Selenate)

COMPND    HMDB0062761
HETATM    1  O1  UNL     1      -0.128  -1.530  -1.326  1.00  0.00           O  
HETATM    2 SE1  UNL     1       0.043  -0.566   0.002  1.00  0.00          SE  
HETATM    3  O2  UNL     1       0.396  -1.453   1.347  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.445   0.571  -0.301  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.518   0.317   0.300  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.204   1.444   0.068  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.441   1.217  -0.090  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4    6
CONECT    5    7
END
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SMILES for HMDB0062761 (Selenate)

O[Se](O)(=O)=O
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INCHI for HMDB0062761 (Selenate)

InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[SeO2(OH)2]ChEBI
H2SEO4ChEBI
Selenic acidKegg
Acid, selenicHMDB
Ammonium selenateHMDB
Potassium selenateHMDB
Selenate, ammoniumHMDB
Selenate, calciumHMDB
Selenate, monosodiumHMDB
Selenic acid, ammonium saltHMDB
Magnesium selenateHMDB
Selenate, potassiumHMDB
Selenate, sodiumHMDB
Calcium selenateHMDB
Selenic acid, potassium saltHMDB
Monosodium selenateHMDB
Selenate, magnesiumHMDB
Selenic acid, monosodium saltHMDB
Selenic acid, calcium saltHMDB
Selenic acid, disodium salt, 75Se-labeledHMDB
Selenic acid, disodium salt, decahydrateHMDB
Sodium selenateHMDB
Selenate, disodiumHMDB
Selenic acid, diammonium saltHMDB
Disodium selenateHMDB
Selenic acid, magnesium saltHMDB
SelenateGenerator
Chemical FormulaH2O4Se
Average Molecular Weight144.97
Monoisotopic Molecular Weight145.91183038
IUPAC Nameselenic acid
Traditional Nameselenic acid
CAS Registry Number14124-68-6
SMILES
O[Se](O)(=O)=O
InChI Identifier
InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)
InChI KeyQYHFIVBSNOWOCQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal selenates. These are inorganic non-metallic compounds containing a selenate as its largest oxoanion.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassOther mixed metal/non-metal oxoanionic compounds
Sub ClassNon-metal selenates
Direct ParentNon-metal selenates
Alternative Parents
Substituents
  • Non-metal selenate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-1.6279ChemAxon
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.6ChemAxon
pKa (Strongest Acidic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.13 m³·mol⁻¹ChemAxon
Polarizability6.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+122.31230932474
DeepCCS[M-H]-119.51330932474
DeepCCS[M-2H]-155.81530932474
DeepCCS[M+Na]+130.43430932474
AllCCS[M+H]+122.632859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+126.432859911
AllCCS[M+Na]+127.532859911
AllCCS[M-H]-150.532859911
AllCCS[M+Na-2H]-156.132859911
AllCCS[M+HCOO]-162.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SelenateO[Se](O)(=O)=O1408.0Standard polar33892256
SelenateO[Se](O)(=O)=O738.3Standard non polar33892256
SelenateO[Se](O)(=O)=O1145.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Selenic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0900000000-ccdf5bc6c2baca2f243e2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 10V, Positive-QTOFsplash10-0002-0900000000-ce27aa482e96edc8d2c32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 20V, Positive-QTOFsplash10-0002-0900000000-a8b1c495851747f014912015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 40V, Positive-QTOFsplash10-0002-1900000000-5aea84da45d6f46389b12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 10V, Negative-QTOFsplash10-0006-0900000000-b27e0c5103000de8e5482015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 20V, Negative-QTOFsplash10-0006-1900000000-5e615f49bdaf4a1a74a72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 40V, Negative-QTOFsplash10-0006-0900000000-30844102eaffa8a1b1882015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 10V, Positive-QTOFsplash10-004j-0900000000-f71f6438bb09d2a595492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 20V, Positive-QTOFsplash10-0002-0900000000-5aa9668d8063517323122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 40V, Positive-QTOFsplash10-004i-0900000000-2b9d52a8e3e5909433c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 10V, Negative-QTOFsplash10-0006-0900000000-23026c34ab11347c39d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 20V, Negative-QTOFsplash10-0006-0900000000-23026c34ab11347c39d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenate 40V, Negative-QTOFsplash10-0006-0900000000-23026c34ab11347c39d42021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.00014 +/- 0.00023 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0072 +/- 0.0015 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05697
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSelenic acid
METLIN IDNot Available
PubChem Compound1089
PDB IDNot Available
ChEBI ID18170
Food Biomarker OntologyNot Available
VMH IDSEL
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Jager T, Drexler H, Goen T: Human metabolism and renal excretion of selenium compounds after oral ingestion of sodium selenate dependent on trimethylselenium ion (TMSe) status. Arch Toxicol. 2016 Jan;90(1):149-58. doi: 10.1007/s00204-014-1380-x. Epub 2014 Oct 2. [PubMed:25270623 ]